2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one

C18H14BrN5OS2 — CID 2102181

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nnc(NCc3ccccc3)s2)nc2ccc(Br)cn12
InChIInChI=1S/C18H14BrN5OS2/c19-13-6-7-15-21-14(8-16(25)24(15)10-13)11-26-18-23-22-17(27-18)20-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,22)
InChIKeyFIZRQRMSZCPPBA-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.21
Rot. Bonds6

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (PubChem CID 2102181) has the molecular formula C18H14BrN5OS2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
PubChem CID2102181
Molecular FormulaC18H14BrN5OS2
Molecular Weight460.38 g/mol
Exact Mass458.98
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nnc(NCc3ccccc3)s2)nc2ccc(Br)cn12
InChIInChI=1S/C18H14BrN5OS2/c19-13-6-7-15-21-14(8-16(25)24(15)10-13)11-26-18-23-22-17(27-18)20-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,22)
InChIKeyFIZRQRMSZCPPBA-UHFFFAOYSA-N
XLogP4.21
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (CID 2102181) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nnc(NCc3ccccc3)s2)nc2ccc(Br)cn12.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FIZRQRMSZCPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS2/c19-13-6-7-15-21-14(8-16(25)24(15)10-13)11-26-18-23-22-17(27-18)20-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,20,22).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 460.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2102181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).